Journal
SURFACE SCIENCE
Volume 605, Issue 7-8, Pages 714-722Publisher
ELSEVIER
DOI: 10.1016/j.susc.2011.01.007
Keywords
Ab initio quantum chemical methods and calculations; Density functional calculations; Oxidation; Surface thermodynamics (including phase transitions); Tin oxides; Low index single crystal surfaces; Surface defects
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Funding
- Sonderforschungsbereich 595 of the Deutsche Forschungsgemeinschaft
- German foreign exchange service (DAAD)
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A detailed survey of reduced SnO2-(110) surfaces is presented including novel and disordered reconstructions with cation surface interstitials as essential building block. Our results consistently explain the experimentally observed (1 x 1) and (1 2) reconstructions. A revised surface phase diagram containing all observed equilibrium reconstructions is proposed. (C) 2011 Elsevier B.V. All rights reserved.
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